CID 13938203

3,11-dichloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepine 5,5-dioxide

Structural Information

Molecular Formula
C14H11Cl2NO2S
SMILES
CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)Cl
InChI
InChI=1S/C14H11Cl2NO2S/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)20(17,18)19/h2-8,14H,1H3
InChIKey
FHICZIHQHGRZLE-UHFFFAOYSA-N
Compound name
3,11-dichloro-6-methyl-11H-benzo[c][2,1]benzothiazepine 5,5-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

326.98877 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.99605 162.9
[M+Na]+ 349.97799 176.2
[M-H]- 325.98149 168.4
[M+NH4]+ 345.02259 181.6
[M+K]+ 365.95193 173.8
[M+H-H2O]+ 309.98603 158.2
[M+HCOO]- 371.98697 169.3
[M+CH3COO]- 386.00262 175.0
[M+Na-2H]- 347.96344 167.6
[M]+ 326.98822 166.8
[M]- 326.98932 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe